# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2014

data_as_made_ITQ-54

# 1. SUBMISSION DETAILS
 
_publ_contact_author_name            ' Xiaodong Zou, Avelino Corma'
_publ_contact_author_address
;

        Prof. Xiaodong Zou
        Berzelii Center EXSELENT on Porous Materials and Inorganic
        and Structural Chemistry
        Department of Materials and Environmental Chemistry
        Stockholm University
        SE-106 91 Stockholm
        Sweden

        Prof. Avelino Corma
        Instituto de Tecnologia Quimica CSIC-UPV
        Universidad Politecnica de Valencia
        Avenida de los naranjos s/n
        46022 Valencia
        Spain
;
_publ_contact_author_email           'xzou@mmk.su.se'
_publ_contact_author_fax             '+46 6 15 21 87'
_publ_contact_author_phone           '+46 6 16 23 89'
# 3. TITLE AND AUTHOR LIST
 
_publ_section_title
; ITQ-54: a multi-dimensional extra-large pore zeolite with 20 � 14 � 12-ring channels 
;

loop_
    _publ_author_name
    
;
Jiuxing Jiang, Yifeng Yun, Xiaodong Zou, Jose Luis Jorda, Avelino Corma
;
 
    _publ_author_address
;
      Instituto de Tecnologia Quimica CSIC-UPV
      Universidad Politecnica de Valencia
      Avenida de los Naranjos s/n
      46022 Valencia
      Spain
     and
      Berzelii Center EXSELENT on Porous Materials and Inorganic
      and Structural Chemistry
      Department of Materials and Environmental Chemistry
      Stockholm University
      SE-106 91 Stockholm
      Sweden 
;

#=============================================================================
_chemical_name_mineral ?structure?
_cell_length_a  26.9678(13)
_cell_length_b  25.5773(13)
_cell_length_c  16.25766(76)
_cell_angle_alpha 90
_cell_angle_beta  90
_cell_angle_gamma 90
_cell_volume 11213.94(94)
_symmetry_space_group_name_H-M Immm
loop_
_symmetry_equiv_pos_as_xyz
	'-x, -y, -z'
	'-x, -y, z'
	'-x, y, -z'
	'-x, y, z'
	'x, -y, -z'
	'x, -y, z'
	'x, y, -z'
	'x, y, z'
	'-x+1/2, -y+1/2, -z+1/2'
	'-x+1/2, -y+1/2, z+1/2'
	'-x+1/2, y+1/2, -z+1/2'
	'-x+1/2, y+1/2, z+1/2'
	'x+1/2, -y+1/2, -z+1/2'
	'x+1/2, -y+1/2, z+1/2'
	'x+1/2, y+1/2, -z+1/2'
	'x+1/2, y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Si1 Si  16 0.440514(87) 0.268061(95) 0.09723(15) 0.4049(70) 0.5(16)
Si2 Si  16 0.206546(85) 0.154576(98) 0.25149(15) 0.3487(73) 0.5(16)
Si3 Si  16 0.249710(88) 0.208405(96) 0.09706(15) 0.4218(71) 0.5(16)
Si4 Si  16 0.059508(88) 0.104684(96) 0.40477(15) 0.5133(71) 0.5(16)
Si5 Si  16 0.197532(90) 0.315763(98) 0.14813(15) 0.4909(69) 0.5(16)
Si6 Si  16 0.154398(95) 0.06184(10) 0.33384(15) 0.7460(66) 0.5(16)
Si7 Si  16 0.345921(89) 0.237987(97) 0.19676(14) 0.4069(71) 0.5(16)
Si8 Si   8 0.20942(14) 0.06234(15) 0.5 1.00000(96) 0.5(16)
Si9 Si   8 0.17819(13) 0.39258(14) 0 0.6062(80) 0.5(16)
SG1 Ge  16 0.440514(87) 0.268061(95) 0.09723(15) 0.5951(70) 0.5(16)
SG2 Ge  16 0.206546(85) 0.154576(98) 0.25149(15) 0.6513(73) 0.5(16)
SG3 Ge  16 0.249710(88) 0.208405(96) 0.09706(15) 0.5782(71) 0.5(16)
SG4 Ge  16 0.059508(88) 0.104684(96) 0.40477(15) 0.4867(71) 0.5(16)
SG5 Ge  16 0.197532(90) 0.315763(98) 0.14813(15) 0.5091(69) 0.5(16)
SG6 Ge  16 0.154398(95) 0.06184(10) 0.33384(15) 0.2540(66) 0.5(16)
SG7 Ge  16 0.345921(89) 0.237987(97) 0.19676(14) 0.5931(71) 0.5(16)
SG8 Ge   8 0.20942(14) 0.06234(15) 0.5 0.00000(96) 0.5(16)
SG9 Ge   8 0.17819(13) 0.39258(14) 0 0.3938(80) 0.5(16)
O1 O  16 0.403948(86) 0.23218(12) 0.15919(15) 1 3.4(16)
O2 O   8 0.25150(16) 0.18416(15) 0 1 3.4(16)
O3 O   4 0.21212(24) 0 0.5 1 3.4(16)
O4 O   8 0.43524(16) 0.24612(16) 0 1 3.4(16)
O5 O   8 0 0.09893(17) 0.37897(25) 1 3.4(16)
O6 O  16 0.168534(88) 0.356325(96) 0.08336(14) 1 3.4(16)
O7 O  16 0.179893(85) 0.081803(91) 0.41971(14) 1 3.4(16)
O8 O  16 0.094289(82) 0.07036(11) 0.33875(15) 1 3.4(16)
O9 O  16 0.177749(86) 0.09527(10) 0.25702(14) 1 3.4(16)
O10 O  16 0.209841(90) 0.17148(12) 0.15119(14) 1 3.4(16)
O11 O  16 0.306425(93) 0.20422(11) 0.13734(13) 1 3.4(16)
O12 O  16 0.229002(85) 0.27021(11) 0.09461(14) 1 3.4(16)
O13 O   8 0.06870(15) 0.08328(15) 0.5 1 3.4(16)
O14 O   8 0.5 0.26203(17) 0.12826(21) 1 3.4(16)
O15 O   8 0.26452(12) 0.08571(15) 0.5 1 3.4(16)
O16 O  16 0.42391(11) 0.33161(11) 0.10147(19) 1 3.4(16)
O17 O  16 0.262970(88) 0.15090(10) 0.29303(15) 1 3.4(16)
O18 O   8 0.16709(16) 0 0.32069(25) 1 3.4(16)
O19 O  16 0.155360(94) 0.28586(11) 0.20694(14) 1 3.4(16)
O20 O   8 0.13850(14) 0.44261(15) 0 1 3.4(16)
O21 O  16 0.329313(95) 0.30132(11) 0.19818(16) 1 3.4(16)
F1 F   8 0.25 0.25 0.25 1 10.0(16)
F2 F   4 0.5 0.331688(68) 0 1 10.0(16)
C1 C   0 0.63979(32) -0.05353(99) -1.3011(16) 1 10.0(16)
C2 C   0 -0.55083(45) 1.55379(23) 0.5890(18) 1 10.0(16)
C3 C   0 -1.04925(39) -0.68883(36) 1.91655(34) 1 10.0(16)
C4 C   0 0.27758(70) -0.93678(61) 0.78243(73) 1 10.0(16)
C5 C   0 -1.45029(40) 0.65688(29) 0.3950(16) 1 10.0(16)
C6 C   0 0.04981(20) -0.56145(45) 0.74311(98) 1 10.0(16)
C7 C   0 0.28949(46) -0.33361(36) 0.07660(41) 1 10.0(16)
C8 C   0 0.44315(38) -0.08575(81) -1.4166(11) 1 10.0(16)
C9 C   0 0.05038(42) -1.23705(37) -0.20476(74) 1 10.0(16)
C10 C   0 -0.62614(33) 1.13303(35) 0.1356(23) 1 10.0(16)
C11 C   0 0.88740(80) -0.23313(39) 0.91900(51) 1 10.0(16)
C12 C   0 1.04953(70) 0.33703(28) 0.7602(13) 1 10.0(16)
C13 C   0 -0.65529(48) 0.55294(72) -0.41815(80) 1 10.0(16)
C14 C   0 0.54964(33) -0.91934(88) 0.08267(46) 1 10.0(16)
C15 C   0 -0.17373(52) 0.44759(21) 1.41888(46) 1 10.0(16)